dimethyl 5-[5-[[2-(4-methoxyphenyl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride

C24H26ClNO6 — CID 17333468

IUPACdimethyl 5-[5-[[2-(4-methoxyphenyl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride
SMILESCOC(=O)c1cc(C(=O)OC)cc(-c2ccc(CNCCc3ccc(OC)cc3)o2)c1.Cl
InChIInChI=1S/C24H25NO6.ClH/c1-28-20-6-4-16(5-7-20)10-11-25-15-21-8-9-22(31-21)17-12-18(23(26)29-2)14-19(13-17)24(27)30-3;/h4-9,12-14,25H,10-11,15H2,1-3H3;1H
InChIKeyMRKSSAGXWSZNED-UHFFFAOYSA-N
MW459.93 g/mol
LogP4.28
Rot. Bonds9

About dimethyl 5-[5-[[2-(4-methoxyphenyl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride

dimethyl 5-[5-[[2-(4-methoxyphenyl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride (PubChem CID 17333468) has the molecular formula C24H26ClNO6 and a molecular weight of 459.93 g/mol. Its IUPAC name is dimethyl 5-[5-[[2-(4-methoxyphenyl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride.

Molecular Properties

Compound Namedimethyl 5-[5-[[2-(4-methoxyphenyl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride
PubChem CID17333468
Molecular FormulaC24H26ClNO6
Molecular Weight459.93 g/mol
Exact Mass459.14
IUPAC Namedimethyl 5-[5-[[2-(4-methoxyphenyl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride
SMILESCOC(=O)c1cc(C(=O)OC)cc(-c2ccc(CNCCc3ccc(OC)cc3)o2)c1.Cl
InChIInChI=1S/C24H25NO6.ClH/c1-28-20-6-4-16(5-7-20)10-11-25-15-21-8-9-22(31-21)17-12-18(23(26)29-2)14-19(13-17)24(27)30-3;/h4-9,12-14,25H,10-11,15H2,1-3H3;1H
InChIKeyMRKSSAGXWSZNED-UHFFFAOYSA-N
XLogP4.28
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17332138
2-(4-methoxyphenyl)-N-[(5-phenylfuran-2-yl)methyl]ethanamine;hydrochloride
CID 17331908
methyl 4-[5-[[(4-methoxyphenyl)methylamino]methyl]furan-2-yl]benzoate;hydrochloride
CID 17332933
dimethyl 5-[5-[(2-morpholin-4-ylethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate;dihydrochloride
CID 17333473
N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 17057150
dimethyl 5-[5-[(pyridin-4-ylmethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate
CID 4724929
dimethyl 5-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride
CID 17333476
5-[[2-(4-methoxyphenyl)ethylamino]methyl]furan-3-carboxylic acid
CID 104607952
methyl 4-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride
CID 17332782
methyl 4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoate;dihydrochloride
CID 17332913
dimethyl 5-(5-acetylfuran-2-yl)benzene-1,3-dicarboxylate
CID 960529
dimethyl 5-[5-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate
CID 4724920

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[5-[[2-(4-methoxyphenyl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride?
The IUPAC name of dimethyl 5-[5-[[2-(4-methoxyphenyl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride (CID 17333468) is dimethyl 5-[5-[[2-(4-methoxyphenyl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride.
What is the SMILES notation for dimethyl 5-[5-[[2-(4-methoxyphenyl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride?
The canonical SMILES for dimethyl 5-[5-[[2-(4-methoxyphenyl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride is COC(=O)c1cc(C(=O)OC)cc(-c2ccc(CNCCc3ccc(OC)cc3)o2)c1.Cl.
What is the InChIKey of dimethyl 5-[5-[[2-(4-methoxyphenyl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride?
The InChIKey is MRKSSAGXWSZNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6.ClH/c1-28-20-6-4-16(5-7-20)10-11-25-15-21-8-9-22(31-21)17-12-18(23(26)29-2)14-19(13-17)24(27)30-3;/h4-9,12-14,25H,10-11,15H2,1-3H3;1H.
What are the key properties of dimethyl 5-[5-[[2-(4-methoxyphenyl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride?
dimethyl 5-[5-[[2-(4-methoxyphenyl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride has a molecular weight of 459.93 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[5-[[2-(4-methoxyphenyl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride is sourced from PubChem (CID 17333468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).